GENERAL INFO
| Title: | Cyflumetofen_CONF170_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347711 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.335647 |
| F2 | C27 | 1.331799 |
| F3 | C27 | 1.337921 |
| O4 | C28 | 1.427072 |
| O4 | C21 | 1.319195 |
| O5 | C20 | 1.196881 |
| O6 | C21 | 1.190760 |
| O7 | C32 | 1.402997 |
| O7 | C31 | 1.393969 |
| N8 | C23 | 1.148912 |
| C9 | C11 | 1.534434 |
| C9 | C13 | 1.528904 |
| C9 | C10 | 1.523885 |
| C9 | C12 | 1.534376 |
| C10 | C16 | 1.394149 |
| C10 | C17 | 1.390911 |
| C11 | H35 | 1.091799 |
| C11 | H33 | 1.090899 |
| C11 | H34 | 1.090493 |
| C12 | H37 | 1.091755 |
| C12 | H38 | 1.090697 |
| C12 | H36 | 1.090336 |
| C13 | H39 | 1.090809 |
| C13 | H41 | 1.091236 |
| C13 | H40 | 1.091293 |
| C14 | C15 | 1.523144 |
| C14 | C20 | 1.557681 |
| C14 | C21 | 1.546996 |
| C14 | C23 | 1.459695 |
| C15 | C18 | 1.390319 |
| C15 | C19 | 1.388521 |
| C16 | H42 | 1.082846 |
| C16 | C18 | 1.383940 |
| C17 | H43 | 1.080705 |
| C17 | C19 | 1.385936 |
| C18 | H44 | 1.082458 |
| C19 | H45 | 1.080720 |
| C20 | C22 | 1.493365 |
| C22 | C24 | 1.399699 |
| C22 | C25 | 1.390344 |
| C24 | C26 | 1.387128 |
| C24 | C27 | 1.508049 |
| C25 | C29 | 1.384507 |
| C25 | H46 | 1.081494 |
| C26 | C30 | 1.386193 |
| C26 | H47 | 1.080232 |
| C28 | H48 | 1.091067 |
| C28 | C31 | 1.518510 |
| C28 | H49 | 1.090506 |
| C29 | C30 | 1.382403 |
| C29 | H50 | 1.081323 |
| C30 | H51 | 1.081418 |
| C31 | H53 | 1.101438 |
| C31 | H52 | 1.092495 |
| C32 | H56 | 1.094193 |
| C32 | H55 | 1.097686 |
| C32 | H54 | 1.088731 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33351080 | Eh |
| Nuclear Repulsion | 3392.14180653 | Eh |
| Electronic Energy | -4976.47531733 | Eh |
| One Electron Energy | -8914.34951452 | Eh |
| Two Electron Energy | 3937.87419719 | Eh |
| Potential Energy | -3162.30038839 | Eh |
| Kinetic Energy | 1577.96687759 | Eh |
| Virial Ratio | 2.00403471 | |
| Dispersion correction | -0.031820327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.78147 | -56.92646 | 0.85501 |
| y | -20.46064 | 20.74369 | 0.28305 |
| z | -5.30033 | 5.77772 | 0.47739 |
| μ [Debye] | 2.59096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3335108 | Eh |
| Final Single Point Energy | -1584.36533112 | |
| Nuclear Repulsion | 3392.14180653 | Eh |
| Dispersion correction | -0.031820327 | Eh |
Report data
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